4-phenyl-N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 785696
• Molecular Formular: C23H26N6O2
• Molecular Mass: 418.49154
• Monoisotopic Mass: 418.2117241
• SMILES: n1nn(cn1)CCC(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C23H26N6O2/c30-22(12-14-29-17-25-26-27-29)28-13-4-5-18(16-28)15-24-23(31)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11,17-18H,4-5,12-16H2,(H,24,31)
• InChIKey: STSKZUZDABMDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-phenyl-N-({1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-({1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7416985
• LogD (pH = 7.4): 1.741699
• Log P: 1.741699
• Molar Refractivity: 131.2857 cm^3
• Polarizability: 45.81349 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -4.91
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7